2-[(4-iodophenyl)methyl-propan-2-ylamino]ethanethioamide

C12H17IN2S — CID 65479432

IUPAC2-[(4-iodophenyl)methyl-propan-2-ylamino]ethanethioamide
SMILESCC(C)N(CC(N)=S)Cc1ccc(I)cc1
InChIInChI=1S/C12H17IN2S/c1-9(2)15(8-12(14)16)7-10-3-5-11(13)6-4-10/h3-6,9H,7-8H2,1-2H3,(H2,14,16)
InChIKeyROVJYWVVVFNGQG-UHFFFAOYSA-N
MW348.25 g/mol
LogP2.79
Rot. Bonds5

About 2-[(4-iodophenyl)methyl-propan-2-ylamino]ethanethioamide

2-[(4-iodophenyl)methyl-propan-2-ylamino]ethanethioamide (PubChem CID 65479432) has the molecular formula C12H17IN2S and a molecular weight of 348.25 g/mol. Its IUPAC name is 2-[(4-iodophenyl)methyl-propan-2-ylamino]ethanethioamide.

Molecular Properties

Compound Name2-[(4-iodophenyl)methyl-propan-2-ylamino]ethanethioamide
PubChem CID65479432
Molecular FormulaC12H17IN2S
Molecular Weight348.25 g/mol
Exact Mass348.02
IUPAC Name2-[(4-iodophenyl)methyl-propan-2-ylamino]ethanethioamide
SMILESCC(C)N(CC(N)=S)Cc1ccc(I)cc1
InChIInChI=1S/C12H17IN2S/c1-9(2)15(8-12(14)16)7-10-3-5-11(13)6-4-10/h3-6,9H,7-8H2,1-2H3,(H2,14,16)
InChIKeyROVJYWVVVFNGQG-UHFFFAOYSA-N
XLogP2.79
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.25
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[(4-iodophenyl)methyl]-N-propan-2-ylpropan-1-amine
CID 65491139
2-[(3-bromo-5-fluorophenyl)methyl-propan-2-ylamino]ethanethioamide
CID 79706319
2-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]ethanethioamide
CID 65317522
3-[benzyl(propan-2-yl)amino]-2-methylpropanethioamide
CID 43367666
4-[[propan-2-yl(propyl)amino]methyl]benzenecarbothioamide
CID 43269597
2-[(4-fluorophenyl)methyl-propan-2-ylamino]-N'-hydroxyethanimidamide
CID 77044595
4-[[(4-aminophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 59540436
2-[(1-butan-2-ylpyrazol-3-yl)methyl-propan-2-ylamino]ethanethioamide
CID 64801134
ethyl 2-[(4-ethylphenyl)methyl-propan-2-ylamino]acetate
CID 62028710
2-[propan-2-yl-[(4-propan-2-ylphenyl)methyl]amino]acetic acid
CID 39352014
2-[(4-iodophenyl)methyl-methylamino]propan-1-ol
CID 115877332
N-[(4-iodophenyl)methyl]-N-(piperidin-2-ylmethyl)propan-2-amine
CID 106631924

Frequently Asked Questions

What is the IUPAC name of 2-[(4-iodophenyl)methyl-propan-2-ylamino]ethanethioamide?
The IUPAC name of 2-[(4-iodophenyl)methyl-propan-2-ylamino]ethanethioamide (CID 65479432) is 2-[(4-iodophenyl)methyl-propan-2-ylamino]ethanethioamide.
What is the SMILES notation for 2-[(4-iodophenyl)methyl-propan-2-ylamino]ethanethioamide?
The canonical SMILES for 2-[(4-iodophenyl)methyl-propan-2-ylamino]ethanethioamide is CC(C)N(CC(N)=S)Cc1ccc(I)cc1.
What is the InChIKey of 2-[(4-iodophenyl)methyl-propan-2-ylamino]ethanethioamide?
The InChIKey is ROVJYWVVVFNGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IN2S/c1-9(2)15(8-12(14)16)7-10-3-5-11(13)6-4-10/h3-6,9H,7-8H2,1-2H3,(H2,14,16).
What are the key properties of 2-[(4-iodophenyl)methyl-propan-2-ylamino]ethanethioamide?
2-[(4-iodophenyl)methyl-propan-2-ylamino]ethanethioamide has a molecular weight of 348.25 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-iodophenyl)methyl-propan-2-ylamino]ethanethioamide is sourced from PubChem (CID 65479432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).